Re: [gmx-users] NPT MD and Berendsen

ort/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org.

Re: [gmx-users] User-defined Potentials in Gromacs

st before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Zhifeng (Francis)

Re: [gmx-users] aMD for Gromacs?

tps://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a > > mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > *

Re: [gmx-users] REMD slow's down drastically

So what's the difference between the two systems? I think you can look through the end of the log file, and find which part slowed down. Maybe your job did not use the right partition of cores (too much comm. time)? I don't know. Francis On 25 Feb, 2014 1:19 am, "Singam Karthick" wrote: > Dear F

Re: [gmx-users] REMD slow's down drastically

't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Zhifeng (Francis) Jing Graduate Student in Physical Chemistry

Re: [gmx-users] Maximal nrexcl

An alternative is to rerun for each individual chain and calculate their intra-molecular energy. Francis On Jan 21, 2014 10:33 AM, "cynthiahong1983" wrote: > Dear All, > > > Does anyone know whether there is a maximal limit for nrexcl? > > > I tried to calculate the intermolecular energy > betwe

Re: [gmx-users] LJ12-4 and other function forms

Very thankful for your reply. I've tried using tables, but the speed is significantly slower that I am not contented. Maybe the only way is to modify the code? On 2014-01-03 07:06, Francis Jing wrote: > Dear GROMACS users: > > The Shinoda-DeVane-Klein model is a fine-tuned coarse

[gmx-users] LJ12-4 and other function forms

has it been scheduled to do so? Thanks in advance, Francis -- Zhifeng (Francis) Jing Graduate Student in Physical Chemistry School of Chemistry and Chemical Engineering Shanghai Jiao Tong University http://sun.sjtu.edu.cn -- Gromacs Users mailing list * Please search the archive at http